ChemSpider 2D Image | (3?,5?)-3-(acetyloxy)-5,14,19-trihydroxy-bufa-20,22-dienolide | C26H36O7

(3?,5?)-3-(acetyloxy)-5,14,19-trihydroxy-bufa-20,22-dienolide

  • Molecular FormulaC26H36O7
  • Average mass460.560 Da
  • Monoisotopic mass460.246094 Da
  • ChemSpider ID32814724

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3?,5?)-3-(acetyloxy)-5,14,19-trihydroxy-bufa-20,22-dienolide
(3β,5β)-3-Acetoxy-5,14,19-trihydroxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β)-3-Acetoxy-5,14,19-trihydroxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β)-3-Acétoxy-5,14,19-trihydroxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
100991-83-1 [RN]
Bufa-20,22-dienolide, 3-(acetyloxy)-5,14,19-trihydroxy-, (3β,5β)- [ACD/Index Name]
[(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate
3-(ACETYLOXY)-5,14,19-TRIHYDROXY-BUFA-20,22-DIENOLIDE, (3β,5β)-
HELLEBRIGENINMONOACETAT [GERMAN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WF8O36W7ZI [DBID]
UNII:WF8O36W7ZI [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 628.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.5±6.0 kJ/mol
Flash Point: 208.9±25.0 °C
Index of Refraction: 1.604
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.70
ACD/KOC (pH 5.5): 120.90
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.70
ACD/KOC (pH 7.4): 120.90
Polar Surface Area: 113 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 349.0±5.0 cm3

Click to predict properties on the Chemicalize site


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